CID 165488

85409-49-0

Structural Information

Molecular Formula
C23H18N4O11S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=CC=C(C=C4)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C23H18N4O11S3/c1-13-2-8-17(9-3-13)39(31,32)26-19-12-18(40(33,34)35)10-14-11-20(41(36,37)38)22(23(28)21(14)19)25-24-15-4-6-16(7-5-15)27(29)30/h2-12,26,28H,1H3,(H,33,34,35)(H,36,37,38)
InChIKey
TXXKONXNGGPOSG-UHFFFAOYSA-N
Compound name
4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

622.0134 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.020676 228.5
[M+Na]+ 645.002618 228.1
[M-H]- 621.006124 233.3
[M+NH4]+ 640.047223 226.3
[M+K]+ 660.976558 218.7
[M+H-H2O]+ 605.010660 222.0
[M+HCOO]- 667.011601 233.5
[M+CH3COO]- 681.027251 251.3
[M+Na-2H]- 642.988066 246.3
[M]+ 622.01285142 228.9
[M]- 622.01394858 228.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.